22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene

C41H27N3 — CID 154597941

IUPAC22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4c5ccc6ccc7ccccc7c6c5ccc43)nc3cccc1c23
InChIInChI=1S/C41H27N3/c1-41(2)31-14-7-5-12-29(31)39-38-32(41)15-9-16-33(38)42-40(43-39)44-34-17-8-6-13-30(34)37-28-21-20-25-19-18-24-10-3-4-11-26(24)36(25)27(28)22-23-35(37)44/h3-23H,1-2H3
InChIKeyQQJHWSJIDPBQOO-UHFFFAOYSA-N
MW561.69 g/mol
LogP10.49
Rot. Bonds1

About 22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene

22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene (PubChem CID 154597941) has the molecular formula C41H27N3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene.

Molecular Properties

Compound Name22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
PubChem CID154597941
Molecular FormulaC41H27N3
Molecular Weight561.69 g/mol
Exact Mass561.22
IUPAC Name22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4c5ccc6ccc7ccccc7c6c5ccc43)nc3cccc1c23
InChIInChI=1S/C41H27N3/c1-41(2)31-14-7-5-12-29(31)39-38-32(41)15-9-16-33(38)42-40(43-39)44-34-17-8-6-13-30(34)37-28-21-20-25-19-18-24-10-3-4-11-26(24)36(25)27(28)22-23-35(37)44/h3-23H,1-2H3
InChIKeyQQJHWSJIDPBQOO-UHFFFAOYSA-N
XLogP10.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130259561
7,7-dimethyl-2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzo[e]perimidine
CID 147523957
4-[9-(7,7-dimethylbenzo[e]perimidin-2-yl)carbazol-3-yl]-N,N-diphenylaniline
CID 149318633
15-(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129298037
9-(7,7-dimethylbenzo[e]perimidin-2-yl)-13-phenyl-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22,24,26,28-tetradecaene
CID 129299002
17,17-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 122464909
22-[4-(3-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 154597929
15-[3-[7-(9,9-dimethylfluoren-3-yl)benzo[c]carbazol-10-yl]carbazol-9-yl]-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297940
22-(4-naphthalen-2-ylquinazolin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 154597968
9-[4-[2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)quinazolin-4-yl]phenyl]-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 154986284
23-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 157051523
9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene
CID 126737966

Frequently Asked Questions

What is the IUPAC name of 22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?
The IUPAC name of 22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene (CID 154597941) is 22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene.
What is the SMILES notation for 22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?
The canonical SMILES for 22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene is CC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4c5ccc6ccc7ccccc7c6c5ccc43)nc3cccc1c23.
What is the InChIKey of 22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?
The InChIKey is QQJHWSJIDPBQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3/c1-41(2)31-14-7-5-12-29(31)39-38-32(41)15-9-16-33(38)42-40(43-39)44-34-17-8-6-13-30(34)37-28-21-20-25-19-18-24-10-3-4-11-26(24)36(25)27(28)22-23-35(37)44/h3-23H,1-2H3.
What are the key properties of 22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene?
22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene has a molecular weight of 561.69 g/mol, XLogP of 10.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene is sourced from PubChem (CID 154597941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).